2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C36H31N3O5S2 — CID 5113675

About 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 5113675) has the molecular formula C36H31N3O5S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 5113675
• Molecular Formula: C36H31N3O5S2
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.17
• IUPAC Name: 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: Cc1nnc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CN5C(=O)c6ccccc6C5=O)c4)c3)O2)s1
• InChI: InChI=1S/C36H31N3O5S2/c1-22-37-38-36(46-22)45-21-29-18-32(25-14-12-23(20-40)13-15-25)44-35(43-29)28-9-5-8-27(17-28)26-7-4-6-24(16-26)19-39-33(41)30-10-2-3-11-31(30)34(39)42/h2-17,29,32,35,40H,18-21H2,1H3
• InChIKey: MCZCMCMPHOQLTP-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 5113675) is 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is Cc1nnc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(-c4cccc(CN5C(=O)c6ccccc6C5=O)c4)c3)O2)s1.

What is the InChIKey of 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is MCZCMCMPHOQLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O5S2/c1-22-37-38-36(46-22)45-21-29-18-32(25-14-12-23(20-40)13-15-25)44-35(43-29)28-9-5-8-27(17-28)26-7-4-6-24(16-26)19-39-33(41)30-10-2-3-11-31(30)34(39)42/h2-17,29,32,35,40H,18-21H2,1H3.

What are the key properties of 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 649.79 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 5113675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).